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	hartrees
Energy at 0K	-478.003466
Energy at 298.15K
HF Energy	-478.003466
Nuclear repulsion energy	110.841416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3137	3137	10.26	92.55	0.65	0.79
2	A₁	3034	3034	32.62	361.57	0.00	0.00
3	A₁	1478	1478	0.91	7.86	0.75	0.86
4	A₁	1355	1355	0.33	0.59	0.26	0.41
5	A₁	1048	1048	10.71	0.26	0.19	0.31
6	A₁	701	701	2.60	17.55	0.08	0.15
7	A₁	260	260	0.08	3.41	0.63	0.77
8	A₂	3117	3117	0.00	23.12	0.75	0.86
9	A₂	1455	1455	0.00	10.91	0.75	0.86
10	A₂	949	949	0.00	0.17	0.75	0.86
11	A₂	183	183	0.00	0.11	0.75	0.86
12	B₁	3109	3109	23.63	132.54	0.75	0.86
13	B₁	1464	1464	14.60	0.05	0.75	0.86
14	B₁	985	985	4.75	0.02	0.75	0.86
15	B₁	180	180	1.01	0.06	0.75	0.86
16	B₂	3138	3138	1.84	52.20	0.75	0.86
17	B₂	3038	3038	28.87	6.77	0.75	0.86
18	B₂	1470	1470	16.35	0.25	0.75	0.86
19	B₂	1332	1332	3.64	0.23	0.75	0.86
20	B₂	908	908	0.39	0.23	0.75	0.86
21	B₂	754	754	0.01	6.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.655
C2	0.000	1.383	-0.509
C3	0.000	-1.383	-0.509
H4	0.000	2.297	0.083
H5	0.000	-2.297	0.083
H6	0.892	1.370	-1.135
H7	-0.892	1.370	-1.135
H8	-0.892	-1.370	-1.135
H9	0.892	-1.370	-1.135

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8075	1.8075	2.3671	2.3671	2.4242	2.4242	2.4242	2.4242
C2	1.8075		2.7661	1.0891	3.7275	1.0904	1.0904	2.9607	2.9607
C3	1.8075	2.7661		3.7275	1.0891	2.9607	2.9607	1.0904	1.0904
H4	2.3671	1.0891	3.7275		4.5942	1.7725	1.7725	3.9656	3.9656
H5	2.3671	3.7275	1.0891	4.5942		3.9656	3.9656	1.7725	1.7725
H6	2.4242	1.0904	2.9607	1.7725	3.9656		1.7847	3.2692	2.7391
H7	2.4242	1.0904	2.9607	1.7725	3.9656	1.7847		2.7391	3.2692
H8	2.4242	2.9607	1.0904	3.9656	1.7725	3.2692	2.7391		1.7847
H9	2.4242	2.9607	1.0904	3.9656	1.7725	2.7391	3.2692	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.986	S1	C2	H6	111.129
S1	C2	H7	111.129	S1	C3	H5	106.986
S1	C3	H8	111.129	S1	C3	H9	111.129
C2	S1	C3	99.846	H4	C2	H6	108.830
H4	C2	H7	108.830	H5	C3	H8	108.830
H5	C3	H9	108.830	H6	C2	H7	109.842
H8	C3	H9	109.842

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	-0.320
2	C	-0.734
3	C	-0.734
4	H	0.318
5	H	0.318
6	H	0.288
7	H	0.288
8	H	0.288
9	H	0.288

<r²>	76.197
(<r²>)^1/2	8.729

All results from a given calculation for CH3SCH3 (Dimethyl sulfide)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)